----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:59:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495454059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.495454059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.495454059999999 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 *2 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 *5 Se 0.24717303384828 0.24717303384828 0.24717303384828 78.960 6 Se 0.75282696615172 0.75282696615172 0.24717303384828 78.960 7 Se 0.24717303384828 0.75282696615172 0.75282696615172 78.960 8 Se 0.75282696615172 0.24717303384828 0.75282696615172 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.495454059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.495454059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.495454059999999 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 *2 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 2 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 3 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 4 *5 Se 0.24717303384828 0.24717303384828 0.24717303384828 78.960 > 5 6 Se 0.75282696615172 0.75282696615172 0.24717303384828 78.960 > 6 7 Se 0.24717303384828 0.75282696615172 0.75282696615172 78.960 > 7 8 Se 0.75282696615172 0.24717303384828 0.75282696615172 78.960 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.990908119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990908119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.990908119999999 Atomic positions (fractional): *1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 *9 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 2 10 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 2 11 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 2 12 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 2 13 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 2 14 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 2 15 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 2 16 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 2 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 3 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 3 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 3 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 3 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 3 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 3 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 3 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 3 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 4 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 4 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 4 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 4 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 4 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 4 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 4 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 4 *33 Se 0.12358651692414 0.12358651692414 0.12358651692414 78.960 > 5 34 Se 0.62358651692414 0.12358651692414 0.12358651692414 78.960 > 5 35 Se 0.12358651692414 0.62358651692414 0.12358651692414 78.960 > 5 36 Se 0.62358651692414 0.62358651692414 0.12358651692414 78.960 > 5 37 Se 0.12358651692414 0.12358651692414 0.62358651692414 78.960 > 5 38 Se 0.62358651692414 0.12358651692414 0.62358651692414 78.960 > 5 39 Se 0.12358651692414 0.62358651692414 0.62358651692414 78.960 > 5 40 Se 0.62358651692414 0.62358651692414 0.62358651692414 78.960 > 5 41 Se 0.37641348307586 0.37641348307586 0.12358651692414 78.960 > 6 42 Se 0.87641348307586 0.37641348307586 0.12358651692414 78.960 > 6 43 Se 0.37641348307586 0.87641348307586 0.12358651692414 78.960 > 6 44 Se 0.87641348307586 0.87641348307586 0.12358651692414 78.960 > 6 45 Se 0.37641348307586 0.37641348307586 0.62358651692414 78.960 > 6 46 Se 0.87641348307586 0.37641348307586 0.62358651692414 78.960 > 6 47 Se 0.37641348307586 0.87641348307586 0.62358651692414 78.960 > 6 48 Se 0.87641348307586 0.87641348307586 0.62358651692414 78.960 > 6 49 Se 0.12358651692414 0.37641348307586 0.37641348307586 78.960 > 7 50 Se 0.62358651692414 0.37641348307586 0.37641348307586 78.960 > 7 51 Se 0.12358651692414 0.87641348307586 0.37641348307586 78.960 > 7 52 Se 0.62358651692414 0.87641348307586 0.37641348307586 78.960 > 7 53 Se 0.12358651692414 0.37641348307586 0.87641348307586 78.960 > 7 54 Se 0.62358651692414 0.37641348307586 0.87641348307586 78.960 > 7 55 Se 0.12358651692414 0.87641348307586 0.87641348307586 78.960 > 7 56 Se 0.62358651692414 0.87641348307586 0.87641348307586 78.960 > 7 57 Se 0.37641348307586 0.12358651692414 0.37641348307586 78.960 > 8 58 Se 0.87641348307586 0.12358651692414 0.37641348307586 78.960 > 8 59 Se 0.37641348307586 0.62358651692414 0.37641348307586 78.960 > 8 60 Se 0.87641348307586 0.62358651692414 0.37641348307586 78.960 > 8 61 Se 0.37641348307586 0.12358651692414 0.87641348307586 78.960 > 8 62 Se 0.87641348307586 0.12358651692414 0.87641348307586 78.960 > 8 63 Se 0.37641348307586 0.62358651692414 0.87641348307586 78.960 > 8 64 Se 0.87641348307586 0.62358651692414 0.87641348307586 78.960 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 -------------------------- Born effective charges -------------------------- 1 V 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 2 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 3 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 4 Cu 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 5 Se -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 6 Se -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 7 Se -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 8 Se -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.029 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.031 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:59:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495454059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.495454059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.495454059999999 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.24717303384828 0.24717303384828 0.24717303384828 78.960 6 Se 0.75282696615172 0.75282696615172 0.24717303384828 78.960 7 Se 0.24717303384828 0.75282696615172 0.75282696615172 78.960 8 Se 0.75282696615172 0.24717303384828 0.75282696615172 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.990908119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990908119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.990908119999999 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 9 10 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 9 11 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 9 12 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 9 13 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 9 14 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 9 15 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 9 16 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 9 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 17 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 17 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 17 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 17 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Se 0.12358651692414 0.12358651692414 0.12358651692414 78.960 > 33 34 Se 0.62358651692414 0.12358651692414 0.12358651692414 78.960 > 33 35 Se 0.12358651692414 0.62358651692414 0.12358651692414 78.960 > 33 36 Se 0.62358651692414 0.62358651692414 0.12358651692414 78.960 > 33 37 Se 0.12358651692414 0.12358651692414 0.62358651692414 78.960 > 33 38 Se 0.62358651692414 0.12358651692414 0.62358651692414 78.960 > 33 39 Se 0.12358651692414 0.62358651692414 0.62358651692414 78.960 > 33 40 Se 0.62358651692414 0.62358651692414 0.62358651692414 78.960 > 33 41 Se 0.37641348307586 0.37641348307586 0.12358651692414 78.960 > 41 42 Se 0.87641348307586 0.37641348307586 0.12358651692414 78.960 > 41 43 Se 0.37641348307586 0.87641348307586 0.12358651692414 78.960 > 41 44 Se 0.87641348307586 0.87641348307586 0.12358651692414 78.960 > 41 45 Se 0.37641348307586 0.37641348307586 0.62358651692414 78.960 > 41 46 Se 0.87641348307586 0.37641348307586 0.62358651692414 78.960 > 41 47 Se 0.37641348307586 0.87641348307586 0.62358651692414 78.960 > 41 48 Se 0.87641348307586 0.87641348307586 0.62358651692414 78.960 > 41 49 Se 0.12358651692414 0.37641348307586 0.37641348307586 78.960 > 49 50 Se 0.62358651692414 0.37641348307586 0.37641348307586 78.960 > 49 51 Se 0.12358651692414 0.87641348307586 0.37641348307586 78.960 > 49 52 Se 0.62358651692414 0.87641348307586 0.37641348307586 78.960 > 49 53 Se 0.12358651692414 0.37641348307586 0.87641348307586 78.960 > 49 54 Se 0.62358651692414 0.37641348307586 0.87641348307586 78.960 > 49 55 Se 0.12358651692414 0.87641348307586 0.87641348307586 78.960 > 49 56 Se 0.62358651692414 0.87641348307586 0.87641348307586 78.960 > 49 57 Se 0.37641348307586 0.12358651692414 0.37641348307586 78.960 > 57 58 Se 0.87641348307586 0.12358651692414 0.37641348307586 78.960 > 57 59 Se 0.37641348307586 0.62358651692414 0.37641348307586 78.960 > 57 60 Se 0.87641348307586 0.62358651692414 0.37641348307586 78.960 > 57 61 Se 0.37641348307586 0.12358651692414 0.87641348307586 78.960 > 57 62 Se 0.87641348307586 0.12358651692414 0.87641348307586 78.960 > 57 63 Se 0.37641348307586 0.62358651692414 0.87641348307586 78.960 > 57 64 Se 0.87641348307586 0.62358651692414 0.87641348307586 78.960 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 -------------------------- Born effective charges -------------------------- 1 V 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 2 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 3 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 4 Cu 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 5 Se -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 6 Se -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 7 Se -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 8 Se -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000024 (yxz) -0.00000024 (yxz) -0.00000024 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:59:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.495454059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.495454059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.495454059999999 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 2 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 3 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 4 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 5 Se 0.24717303384828 0.24717303384828 0.24717303384828 78.960 6 Se 0.75282696615172 0.75282696615172 0.24717303384828 78.960 7 Se 0.24717303384828 0.75282696615172 0.75282696615172 78.960 8 Se 0.75282696615172 0.24717303384828 0.75282696615172 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.990908119999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.990908119999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.990908119999999 Atomic positions (fractional): 1 V 0.00000000000000 0.00000000000000 0.00000000000000 50.941 > 1 2 V 0.50000000000000 0.00000000000000 0.00000000000000 50.941 > 1 3 V 0.00000000000000 0.50000000000000 0.00000000000000 50.941 > 1 4 V 0.50000000000000 0.50000000000000 0.00000000000000 50.941 > 1 5 V 0.00000000000000 0.00000000000000 0.50000000000000 50.941 > 1 6 V 0.50000000000000 0.00000000000000 0.50000000000000 50.941 > 1 7 V 0.00000000000000 0.50000000000000 0.50000000000000 50.941 > 1 8 V 0.50000000000000 0.50000000000000 0.50000000000000 50.941 > 1 9 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 9 10 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 9 11 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 9 12 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 9 13 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 9 14 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 9 15 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 9 16 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 9 17 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 17 18 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 17 19 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 17 20 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 17 21 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 17 22 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 17 23 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 17 24 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 17 25 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 25 26 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 25 27 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 25 28 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 25 29 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 25 30 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 25 31 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 25 32 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 25 33 Se 0.12358651692414 0.12358651692414 0.12358651692414 78.960 > 33 34 Se 0.62358651692414 0.12358651692414 0.12358651692414 78.960 > 33 35 Se 0.12358651692414 0.62358651692414 0.12358651692414 78.960 > 33 36 Se 0.62358651692414 0.62358651692414 0.12358651692414 78.960 > 33 37 Se 0.12358651692414 0.12358651692414 0.62358651692414 78.960 > 33 38 Se 0.62358651692414 0.12358651692414 0.62358651692414 78.960 > 33 39 Se 0.12358651692414 0.62358651692414 0.62358651692414 78.960 > 33 40 Se 0.62358651692414 0.62358651692414 0.62358651692414 78.960 > 33 41 Se 0.37641348307586 0.37641348307586 0.12358651692414 78.960 > 41 42 Se 0.87641348307586 0.37641348307586 0.12358651692414 78.960 > 41 43 Se 0.37641348307586 0.87641348307586 0.12358651692414 78.960 > 41 44 Se 0.87641348307586 0.87641348307586 0.12358651692414 78.960 > 41 45 Se 0.37641348307586 0.37641348307586 0.62358651692414 78.960 > 41 46 Se 0.87641348307586 0.37641348307586 0.62358651692414 78.960 > 41 47 Se 0.37641348307586 0.87641348307586 0.62358651692414 78.960 > 41 48 Se 0.87641348307586 0.87641348307586 0.62358651692414 78.960 > 41 49 Se 0.12358651692414 0.37641348307586 0.37641348307586 78.960 > 49 50 Se 0.62358651692414 0.37641348307586 0.37641348307586 78.960 > 49 51 Se 0.12358651692414 0.87641348307586 0.37641348307586 78.960 > 49 52 Se 0.62358651692414 0.87641348307586 0.37641348307586 78.960 > 49 53 Se 0.12358651692414 0.37641348307586 0.87641348307586 78.960 > 49 54 Se 0.62358651692414 0.37641348307586 0.87641348307586 78.960 > 49 55 Se 0.12358651692414 0.87641348307586 0.87641348307586 78.960 > 49 56 Se 0.62358651692414 0.87641348307586 0.87641348307586 78.960 > 49 57 Se 0.37641348307586 0.12358651692414 0.37641348307586 78.960 > 57 58 Se 0.87641348307586 0.12358651692414 0.37641348307586 78.960 > 57 59 Se 0.37641348307586 0.62358651692414 0.37641348307586 78.960 > 57 60 Se 0.87641348307586 0.62358651692414 0.37641348307586 78.960 > 57 61 Se 0.37641348307586 0.12358651692414 0.87641348307586 78.960 > 57 62 Se 0.87641348307586 0.12358651692414 0.87641348307586 78.960 > 57 63 Se 0.37641348307586 0.62358651692414 0.87641348307586 78.960 > 57 64 Se 0.87641348307586 0.62358651692414 0.87641348307586 78.960 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 0.0000000 0.0000000 0.0000000 8.9684212 -------------------------- Born effective charges -------------------------- 1 V 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 0.0000000 0.0000000 0.0000000 0.7273108 2 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 3 Cu 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.1578689 4 Cu 0.1578689 0.0000000 0.0000000 0.0000000 0.2297928 0.0000000 0.0000000 0.0000000 0.2297928 5 Se -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 -0.6535891 -0.6535891 -0.6535891 -0.3361913 6 Se -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 7 Se -0.3361913 0.6535891 0.6535891 0.6535891 -0.3361913 -0.6535891 0.6535891 -0.6535891 -0.3361913 8 Se -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 0.6535891 -0.6535891 0.6535891 -0.3361913 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000024 (yxz) -0.00000024 (yxz) -0.00000024 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.76, Number of G-points: 305, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 -0.000 0.000) 0.000 2.199 ( -0.000 -0.000 0.000) 0.000 2.199 ( -0.000 0.000 0.000) 0.000 4.198 ( -0.000 0.000 0.000) 0.000 4.198 ( 0.000 -0.000 0.000) 0.000 4.198 ( 0.000 -0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.200 ( 0.000 -0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 5.833 ( 0.000 0.000 0.000) 0.000 6.398 ( -0.000 -0.000 0.000) 0.000 6.398 ( -0.000 0.000 0.000) 0.000 6.398 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 -0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.742 ( -0.000 -0.000 0.000) 0.000 6.759 ( 0.000 -0.000 0.000) 0.000 10.469 ( -0.000 0.000 0.000) 0.000 10.469 ( 0.000 0.000 0.000) 0.000 10.469 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 17.000 0.000 0.000) 17.000 0.355 ( 17.000 0.000 0.000) 17.000 0.758 ( 36.437 0.000 0.000) 36.437 2.189 ( -0.938 0.000 0.000) 0.938 2.189 ( -0.938 0.000 0.000) 0.938 2.226 ( 2.606 0.000 0.000) 2.606 4.196 ( -0.232 0.000 0.000) 0.232 4.196 ( -0.232 0.000 0.000) 0.232 4.268 ( -1.116 0.000 0.000) 1.116 5.178 ( -3.188 0.000 0.000) 3.188 5.194 ( -0.626 0.000 0.000) 0.626 5.194 ( -0.626 0.000 0.000) 0.626 5.815 ( -1.732 0.000 0.000) 1.732 5.875 ( 3.769 0.000 0.000) 3.769 6.401 ( 0.287 0.000 0.000) 0.287 6.401 ( 0.287 0.000 0.000) 0.287 6.408 ( 0.962 0.000 0.000) 0.962 6.628 ( -5.995 0.000 0.000) 5.995 6.737 ( -0.428 0.000 0.000) 0.428 6.737 ( -0.428 0.000 0.000) 0.428 6.872 ( 5.868 0.000 0.000) 5.868 10.476 ( 0.708 0.000 0.000) 0.708 10.476 ( 0.708 0.000 0.000) 0.708 10.500 ( -1.591 0.000 0.000) 1.591 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 14.453 0.000 0.000) 14.453 0.676 ( 14.453 0.000 0.000) 14.453 1.452 ( 31.743 0.000 0.000) 31.743 2.162 ( -1.722 0.000 0.000) 1.722 2.162 ( -1.722 0.000 0.000) 1.722 2.296 ( 3.956 0.000 0.000) 3.956 4.190 ( -0.294 0.000 0.000) 0.294 4.190 ( -0.294 0.000 0.000) 0.294 4.226 ( -3.219 0.000 0.000) 3.219 5.106 ( -3.462 0.000 0.000) 3.462 5.176 ( -1.057 0.000 0.000) 1.057 5.176 ( -1.057 0.000 0.000) 1.057 5.770 ( -2.531 0.000 0.000) 2.531 5.969 ( 5.146 0.000 0.000) 5.146 6.410 ( 0.605 0.000 0.000) 0.605 6.410 ( 0.605 0.000 0.000) 0.605 6.432 ( 1.310 0.000 0.000) 1.310 6.509 ( -5.720 0.000 0.000) 5.720 6.725 ( -0.799 0.000 0.000) 0.799 6.725 ( -0.799 0.000 0.000) 0.799 6.986 ( 5.339 0.000 0.000) 5.339 10.456 ( -2.551 0.000 0.000) 2.551 10.495 ( 1.100 0.000 0.000) 1.100 10.495 ( 1.100 0.000 0.000) 1.100 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 10.088 0.000 0.000) 10.088 0.927 ( 10.088 0.000 0.000) 10.088 2.016 ( 23.287 0.000 0.000) 23.287 2.124 ( -1.929 0.000 0.000) 1.929 2.124 ( -1.929 0.000 0.000) 1.929 2.374 ( 3.452 0.000 0.000) 3.452 4.138 ( -5.184 0.000 0.000) 5.184 4.185 ( -0.192 0.000 0.000) 0.192 4.185 ( -0.192 0.000 0.000) 0.192 5.051 ( -1.894 0.000 0.000) 1.894 5.154 ( -1.028 0.000 0.000) 1.028 5.154 ( -1.028 0.000 0.000) 1.028 5.721 ( -2.150 0.000 0.000) 2.150 6.072 ( 4.907 0.000 0.000) 4.907 6.399 ( -5.090 0.000 0.000) 5.090 6.424 ( 0.738 0.000 0.000) 0.738 6.424 ( 0.738 0.000 0.000) 0.738 6.457 ( 1.032 0.000 0.000) 1.032 6.707 ( -0.889 0.000 0.000) 0.889 6.707 ( -0.889 0.000 0.000) 0.889 7.082 ( 3.975 0.000 0.000) 3.975 10.404 ( -2.369 0.000 0.000) 2.369 10.517 ( 0.982 0.000 0.000) 0.982 10.517 ( 0.982 0.000 0.000) 0.982 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 3.729 0.000 0.000) 3.729 1.070 ( 3.729 0.000 0.000) 3.729 2.092 ( -0.923 0.000 0.000) 0.923 2.092 ( -0.923 0.000 0.000) 0.923 2.356 ( 9.176 0.000 0.000) 9.176 2.424 ( 1.359 0.000 0.000) 1.359 4.045 ( -3.060 0.000 0.000) 3.060 4.182 ( -0.057 0.000 0.000) 0.057 4.182 ( -0.057 0.000 0.000) 0.057 5.028 ( -0.483 0.000 0.000) 0.483 5.139 ( -0.432 0.000 0.000) 0.432 5.139 ( -0.432 0.000 0.000) 0.432 5.689 ( -0.837 0.000 0.000) 0.837 6.159 ( 3.254 0.000 0.000) 3.254 6.309 ( -3.323 0.000 0.000) 3.323 6.436 ( 0.362 0.000 0.000) 0.362 6.436 ( 0.362 0.000 0.000) 0.362 6.472 ( 0.383 0.000 0.000) 0.383 6.693 ( -0.417 0.000 0.000) 0.417 6.693 ( -0.417 0.000 0.000) 0.417 7.139 ( 1.508 0.000 0.000) 1.508 10.369 ( -0.972 0.000 0.000) 0.972 10.531 ( 0.391 0.000 0.000) 0.391 10.531 ( 0.391 0.000 0.000) 0.391 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 12.768 12.768 0.000) 18.057 0.645 ( 15.360 15.360 0.000) 21.722 0.969 ( 22.208 22.208 0.000) 31.407 2.172 ( -1.545 -1.545 0.000) 2.185 2.192 ( -0.148 -0.148 0.000) 0.209 2.246 ( 2.142 2.142 0.000) 3.029 4.157 ( -2.231 -2.231 0.000) 3.155 4.194 ( -0.120 -0.120 0.000) 0.170 4.296 ( 0.862 0.862 0.000) 1.219 5.129 ( -2.885 -2.885 0.000) 4.081 5.189 ( -0.465 -0.465 0.000) 0.658 5.200 ( -0.768 -0.768 0.000) 1.087 5.830 ( -0.054 -0.054 0.000) 0.076 5.884 ( 2.182 2.182 0.000) 3.086 6.403 ( 0.277 0.277 0.000) 0.392 6.409 ( 0.546 0.546 0.000) 0.772 6.413 ( 0.693 0.693 0.000) 0.979 6.576 ( -4.294 -4.294 0.000) 6.072 6.733 ( -0.406 -0.406 0.000) 0.574 6.739 ( -0.137 -0.137 0.000) 0.194 6.918 ( 3.936 3.936 0.000) 5.566 10.467 ( -0.075 -0.075 0.000) 0.105 10.484 ( 0.678 0.678 0.000) 0.958 10.501 ( -0.528 -0.528 0.000) 0.746 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 12.977 10.037 0.000) 16.405 0.898 ( 11.257 17.198 0.000) 20.554 1.509 ( 27.060 6.246 0.000) 27.772 2.135 ( -1.826 -2.557 0.000) 3.142 2.177 ( -1.274 1.271 0.000) 1.800 2.309 ( 3.771 1.304 0.000) 3.990 4.105 ( -3.240 -5.060 0.000) 6.008 4.191 ( -0.171 0.111 0.000) 0.203 4.296 ( -0.613 3.402 0.000) 3.457 5.073 ( -2.456 -2.489 0.000) 3.496 5.173 ( -1.441 -0.596 0.000) 1.559 5.177 ( -0.898 -0.025 0.000) 0.899 5.800 ( -2.163 2.569 0.000) 3.358 5.965 ( 4.975 -0.129 0.000) 4.976 6.412 ( 0.569 0.233 0.000) 0.615 6.419 ( 0.611 0.892 0.000) 1.081 6.436 ( 1.297 0.335 0.000) 1.339 6.478 ( -5.043 -2.780 0.000) 5.759 6.721 ( -0.768 -0.352 0.000) 0.845 6.730 ( -0.687 0.325 0.000) 0.760 7.008 ( 4.651 2.115 0.000) 5.109 10.454 ( -1.778 0.120 0.000) 1.782 10.491 ( 0.660 -0.610 0.000) 0.899 10.509 ( 1.223 1.260 0.000) 1.755 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 9.338 8.610 0.000) 12.702 1.109 ( 9.204 15.215 0.000) 17.782 1.926 ( 8.885 -5.635 0.000) 10.521 2.145 ( -1.327 2.033 0.000) 2.428 2.166 ( 8.841 1.407 0.000) 8.952 2.386 ( 3.593 1.270 0.000) 3.810 4.022 ( -4.824 -7.190 0.000) 8.658 4.188 ( -0.112 0.310 0.000) 0.330 4.280 ( -0.843 4.971 0.000) 5.042 5.038 ( -1.013 -1.102 0.000) 1.497 5.142 ( -1.423 -1.101 0.000) 1.799 5.160 ( -0.760 0.543 0.000) 0.934 5.756 ( -1.972 3.250 0.000) 3.801 6.067 ( 4.902 -0.437 0.000) 4.922 6.377 ( -4.777 -1.989 0.000) 5.175 6.425 ( 0.674 0.141 0.000) 0.689 6.434 ( 0.739 0.928 0.000) 1.187 6.460 ( 1.043 0.337 0.000) 1.096 6.704 ( -0.864 -0.294 0.000) 0.912 6.714 ( -0.821 0.559 0.000) 0.993 7.095 ( 3.675 1.248 0.000) 3.881 10.411 ( -2.102 0.718 0.000) 2.221 10.510 ( 0.972 -0.724 0.000) 1.212 10.534 ( 1.143 1.639 0.000) 1.998 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 3.433 7.669 0.000) 8.402 1.248 ( 3.901 15.639 0.000) 16.119 1.952 ( -0.978 -10.957 0.000) 11.001 2.118 ( -0.828 2.489 0.000) 2.623 2.378 ( 5.404 -0.998 0.000) 5.495 2.458 ( 3.813 4.000 0.000) 5.526 3.934 ( -2.902 -8.047 0.000) 8.555 4.187 ( -0.031 0.415 0.000) 0.416 4.267 ( -0.318 5.468 0.000) 5.477 5.028 ( -0.118 0.021 0.000) 0.120 5.120 ( -0.616 -1.613 0.000) 1.727 5.149 ( -0.309 0.944 0.000) 0.993 5.727 ( -0.784 3.511 0.000) 3.597 6.155 ( 3.405 -0.390 0.000) 3.428 6.291 ( -3.376 -1.722 0.000) 3.790 6.436 ( 0.325 0.044 0.000) 0.328 6.446 ( 0.365 0.950 0.000) 1.017 6.475 ( 0.394 0.362 0.000) 0.535 6.690 ( -0.408 -0.260 0.000) 0.483 6.701 ( -0.386 0.679 0.000) 0.782 7.148 ( 1.416 0.878 0.000) 1.667 10.379 ( -0.882 1.028 0.000) 1.354 10.524 ( 0.405 -0.684 0.000) 0.795 10.551 ( 0.457 1.875 0.000) 1.930 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 11.933 11.933 0.000) 16.876 1.201 ( 11.151 11.151 0.000) 15.770 1.733 ( 14.927 14.927 0.000) 21.111 2.071 ( -2.980 -2.980 0.000) 4.214 2.200 ( 0.731 0.731 0.000) 1.034 2.349 ( 2.668 2.668 0.000) 3.773 3.995 ( -5.960 -5.960 0.000) 8.429 4.194 ( 0.122 0.122 0.000) 0.173 4.346 ( 1.563 1.563 0.000) 2.210 5.030 ( -1.493 -1.493 0.000) 2.111 5.150 ( -1.571 -1.571 0.000) 2.222 5.176 ( -0.080 -0.080 0.000) 0.114 5.842 ( 0.770 0.770 0.000) 1.089 5.984 ( 2.558 2.558 0.000) 3.617 6.408 ( -3.918 -3.918 0.000) 5.541 6.419 ( 0.466 0.466 0.000) 0.660 6.440 ( 0.972 0.972 0.000) 1.374 6.448 ( 0.975 0.975 0.000) 1.379 6.711 ( -0.686 -0.686 0.000) 0.971 6.732 ( -0.196 -0.196 0.000) 0.277 7.065 ( 3.272 3.272 0.000) 4.628 10.464 ( -0.038 -0.038 0.000) 0.053 10.470 ( -0.566 -0.566 0.000) 0.800 10.541 ( 1.826 1.826 0.000) 2.582 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 8.053 11.659 0.000) 14.170 1.386 ( 8.759 7.904 0.000) 11.798 1.886 ( -3.350 4.425 0.000) 5.550 2.155 ( 12.204 -1.992 0.000) 12.365 2.203 ( -0.264 3.575 0.000) 3.585 2.419 ( 4.438 1.705 0.000) 4.754 3.865 ( -6.556 -8.221 0.000) 10.515 4.196 ( 0.096 0.414 0.000) 0.425 4.364 ( 0.323 3.245 0.000) 3.261 5.017 ( 0.189 -0.682 0.000) 0.707 5.115 ( -1.726 -1.462 0.000) 2.261 5.174 ( -0.069 0.796 0.000) 0.799 5.834 ( -1.014 3.892 0.000) 4.021 6.060 ( 4.337 -0.040 0.000) 4.337 6.326 ( -4.092 -2.975 0.000) 5.059 6.430 ( 0.533 0.297 0.000) 0.610 6.458 ( 0.821 1.350 0.000) 1.580 6.471 ( 1.058 0.731 0.000) 1.286 6.695 ( -0.795 -0.594 0.000) 0.992 6.723 ( -0.526 0.295 0.000) 0.603 7.130 ( 2.916 2.146 0.000) 3.621 10.433 ( -1.638 1.351 0.000) 2.124 10.489 ( 1.089 -1.275 0.000) 1.677 10.577 ( 1.595 2.447 0.000) 2.921 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 2.300 8.627 0.000) 8.928 1.573 ( 9.104 8.923 0.000) 12.747 1.761 ( -7.556 -0.502 0.000) 7.573 2.193 ( -0.361 5.046 0.000) 5.059 2.329 ( 3.557 -3.449 0.000) 4.955 2.528 ( 4.763 2.399 0.000) 5.333 3.755 ( -3.477 -9.501 0.000) 10.117 4.197 ( 0.041 0.580 0.000) 0.582 4.365 ( -0.029 3.983 0.000) 3.983 5.029 ( 0.691 0.105 0.000) 0.699 5.085 ( -1.068 -1.636 0.000) 1.954 5.174 ( -0.011 1.401 0.000) 1.401 5.816 ( -0.540 4.866 0.000) 4.896 6.144 ( 3.565 -0.727 0.000) 3.639 6.247 ( -3.405 -2.418 0.000) 4.176 6.438 ( 0.245 0.152 0.000) 0.289 6.471 ( 0.393 1.442 0.000) 1.495 6.487 ( 0.420 0.762 0.000) 0.870 6.682 ( -0.384 -0.539 0.000) 0.662 6.714 ( -0.281 0.562 0.000) 0.629 7.173 ( 1.170 1.560 0.000) 1.950 10.408 ( -0.694 1.691 0.000) 1.828 10.505 ( 0.462 -1.125 0.000) 1.216 10.601 ( 0.630 2.830 0.000) 2.900 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -2.798 -2.798 0.000) 3.957 1.475 ( 10.173 10.173 0.000) 14.386 2.043 ( 2.127 2.127 0.000) 3.008 2.133 ( 4.540 4.540 0.000) 6.421 2.286 ( 4.337 4.337 0.000) 6.134 2.459 ( 2.978 2.978 0.000) 4.211 3.695 ( -8.268 -8.268 0.000) 11.692 4.204 ( 0.328 0.328 0.000) 0.464 4.410 ( 1.345 1.345 0.000) 1.902 5.015 ( 0.486 0.486 0.000) 0.687 5.086 ( -1.360 -1.360 0.000) 1.924 5.190 ( 0.731 0.731 0.000) 1.033 5.893 ( 1.694 1.694 0.000) 2.395 6.077 ( 1.911 1.911 0.000) 2.702 6.262 ( -3.209 -3.209 0.000) 4.538 6.437 ( 0.349 0.349 0.000) 0.493 6.484 ( 1.103 1.103 0.000) 1.560 6.489 ( 0.962 0.962 0.000) 1.360 6.681 ( -0.720 -0.720 0.000) 1.019 6.725 ( -0.133 -0.133 0.000) 0.188 7.175 ( 2.087 2.087 0.000) 2.951 10.459 ( 0.038 0.038 0.000) 0.054 10.464 ( 0.050 0.050 0.000) 0.071 10.626 ( 2.120 2.120 0.000) 2.999 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.965 -8.624 0.000) 8.845 1.651 ( 5.822 8.572 0.000) 10.362 1.987 ( -3.257 11.074 0.000) 11.543 2.241 ( 2.869 -4.755 0.000) 5.553 2.340 ( 0.703 9.406 0.000) 9.433 2.556 ( 4.619 0.513 0.000) 4.647 3.558 ( -4.304 -9.651 0.000) 10.568 4.209 ( 0.125 0.470 0.000) 0.486 4.424 ( 0.248 1.816 0.000) 1.832 5.033 ( 1.046 0.250 0.000) 1.075 5.060 ( -1.161 -0.780 0.000) 1.399 5.201 ( 0.314 1.255 0.000) 1.294 5.908 ( 0.153 3.905 0.000) 3.908 6.130 ( 2.900 -0.479 0.000) 2.940 6.198 ( -2.995 -2.289 0.000) 3.769 6.442 ( 0.160 0.213 0.000) 0.266 6.500 ( 0.455 1.309 0.000) 1.386 6.505 ( 0.458 0.938 0.000) 1.044 6.669 ( -0.364 -0.687 0.000) 0.777 6.721 ( -0.138 0.116 0.000) 0.181 7.207 ( 0.871 1.573 0.000) 1.798 10.442 ( -0.522 1.581 0.000) 1.665 10.482 ( 0.555 -1.066 0.000) 1.201 10.657 ( 0.832 2.458 0.000) 2.595 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -4.555 -4.555 0.000) 6.442 1.822 ( 6.274 6.274 0.000) 8.873 2.110 ( 0.717 0.717 0.000) 1.014 2.149 ( -2.196 -2.196 0.000) 3.106 2.525 ( 5.201 5.201 0.000) 7.355 2.566 ( 1.632 1.632 0.000) 2.308 3.393 ( -5.391 -5.391 0.000) 7.624 4.215 ( 0.178 0.178 0.000) 0.251 4.444 ( 0.377 0.377 0.000) 0.533 5.040 ( 0.451 0.451 0.000) 0.637 5.049 ( -0.450 -0.450 0.000) 0.636 5.220 ( 0.516 0.516 0.000) 0.730 5.963 ( 1.393 1.393 0.000) 1.970 6.131 ( 0.695 0.695 0.000) 0.983 6.157 ( -1.734 -1.734 0.000) 2.453 6.446 ( 0.102 0.102 0.000) 0.144 6.520 ( 0.533 0.533 0.000) 0.753 6.520 ( 0.485 0.485 0.000) 0.686 6.657 ( -0.365 -0.365 0.000) 0.517 6.721 ( -0.044 -0.044 0.000) 0.062 7.231 ( 0.670 0.670 0.000) 0.948 10.466 ( 0.161 0.161 0.000) 0.227 10.467 ( 0.043 0.043 0.000) 0.061 10.693 ( 0.964 0.964 0.000) 1.363 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 11.083 11.083 11.083) 19.196 0.724 ( 11.083 11.083 11.083) 19.196 1.160 ( 17.597 17.597 17.597) 30.479 2.142 ( -1.958 -1.958 -1.958) 3.391 2.235 ( 1.017 1.017 1.017) 1.761 2.235 ( 1.017 1.017 1.017) 1.761 4.153 ( -1.662 -1.662 -1.662) 2.879 4.153 ( -1.662 -1.662 -1.662) 2.879 4.327 ( 1.730 1.730 1.730) 2.996 5.125 ( -1.966 -1.966 -1.966) 3.405 5.125 ( -1.966 -1.966 -1.966) 3.405 5.227 ( 0.379 0.379 0.379) 0.656 5.869 ( 1.065 1.065 1.065) 1.845 5.869 ( 1.065 1.065 1.065) 1.845 6.410 ( 0.409 0.409 0.409) 0.709 6.415 ( 0.545 0.545 0.545) 0.943 6.415 ( 0.545 0.545 0.545) 0.943 6.536 ( -3.458 -3.458 -3.458) 5.989 6.734 ( -0.232 -0.232 -0.232) 0.402 6.734 ( -0.232 -0.232 -0.232) 0.402 6.952 ( 3.107 3.107 3.107) 5.381 10.476 ( 0.320 0.320 0.320) 0.554 10.476 ( 0.320 0.320 0.320) 0.554 10.503 ( -0.283 -0.283 -0.283) 0.490 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 9.665 9.315 9.315) 16.339 1.012 ( 13.026 9.725 9.725) 18.943 1.592 ( 22.304 8.355 8.355) 25.240 2.095 ( -2.654 -2.801 -2.801) 4.769 2.213 ( -0.665 2.121 2.121) 3.072 2.307 ( 3.850 0.069 0.069) 3.851 4.082 ( -4.279 -2.845 -2.845) 5.874 4.143 ( -0.565 -2.517 -2.517) 3.604 4.350 ( 0.610 3.543 3.543) 5.048 5.064 ( -2.344 -1.112 -1.112) 2.823 5.115 ( -0.593 -2.374 -2.374) 3.409 5.219 ( -1.003 1.231 1.231) 2.010 5.831 ( -2.151 2.634 2.634) 4.301 5.960 ( 5.075 -0.350 -0.350) 5.099 6.420 ( 0.615 0.493 0.493) 0.929 6.424 ( 0.508 0.639 0.639) 1.036 6.439 ( 1.301 0.314 0.314) 1.374 6.453 ( -4.510 -2.374 -2.374) 5.623 6.722 ( -0.789 -0.130 -0.130) 0.810 6.729 ( -0.533 -0.037 -0.037) 0.536 7.029 ( 4.131 1.943 1.943) 4.961 10.460 ( -1.645 0.606 0.606) 1.855 10.501 ( 1.405 0.278 0.278) 1.459 10.505 ( 0.791 0.184 0.184) 0.833 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 8.197 6.950 6.950) 12.798 1.247 ( 9.976 10.857 10.857) 18.311 1.931 ( 7.788 -0.090 -0.090) 7.789 2.037 ( -2.902 -3.696 -3.696) 5.979 2.271 ( 8.689 4.231 4.231) 10.550 2.381 ( 3.209 -0.135 -0.135) 3.215 3.979 ( -5.634 -4.425 -4.425) 8.420 4.132 ( -0.496 -2.807 -2.807) 4.000 4.357 ( 0.170 5.071 5.071) 7.173 5.034 ( -0.623 -0.372 -0.372) 0.815 5.103 ( -0.496 -1.852 -1.852) 2.665 5.194 ( -1.306 1.507 1.507) 2.499 5.788 ( -1.882 2.938 2.938) 4.561 6.063 ( 4.933 -0.401 -0.401) 4.965 6.359 ( -4.518 -1.696 -1.696) 5.115 6.434 ( 0.727 0.492 0.492) 1.006 6.437 ( 0.640 0.579 0.579) 1.039 6.463 ( 1.061 0.327 0.327) 1.158 6.704 ( -0.878 -0.120 -0.120) 0.895 6.715 ( -0.705 0.214 0.214) 0.767 7.107 ( 3.408 1.225 1.225) 3.823 10.421 ( -1.905 0.952 0.952) 2.332 10.526 ( 1.079 0.403 0.403) 1.220 10.529 ( 1.249 0.563 0.563) 1.481 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 3.368 6.148 6.148) 9.324 1.397 ( 4.220 12.223 12.223) 17.794 1.966 ( -0.696 -3.596 -3.596) 5.132 1.990 ( -1.443 -4.480 -4.480) 6.498 2.427 ( 1.244 -0.331 -0.331) 1.329 2.471 ( 6.889 3.831 3.831) 8.765 3.881 ( -3.174 -5.257 -5.257) 8.084 4.125 ( -0.198 -3.028 -3.028) 4.287 4.359 ( 0.060 5.911 5.911) 8.360 5.031 ( 0.060 0.274 0.274) 0.393 5.096 ( -0.184 -1.452 -1.452) 2.062 5.173 ( -0.619 1.477 1.477) 2.178 5.760 ( -0.750 3.106 3.106) 4.457 6.152 ( 3.534 -0.348 -0.348) 3.569 6.275 ( -3.409 -1.422 -1.422) 3.958 6.446 ( 0.347 0.473 0.473) 0.754 6.447 ( 0.307 0.513 0.513) 0.788 6.479 ( 0.409 0.365 0.365) 0.658 6.690 ( -0.414 -0.114 -0.114) 0.444 6.704 ( -0.339 0.362 0.362) 0.614 7.157 ( 1.331 0.887 0.887) 1.828 10.392 ( -0.805 1.207 1.207) 1.887 10.542 ( 0.454 0.536 0.536) 0.884 10.547 ( 0.496 0.748 0.748) 1.169 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 9.840 9.840 7.431) 15.776 1.224 ( 10.401 10.401 2.252) 14.881 1.831 ( 13.598 13.598 9.075) 21.264 2.030 ( -3.427 -3.427 -3.331) 5.881 2.238 ( 0.638 0.638 2.954) 3.088 2.333 ( 2.641 2.641 -1.502) 4.026 3.987 ( -6.055 -6.055 -0.752) 8.596 4.112 ( -1.038 -1.038 -6.289) 6.458 4.413 ( 2.552 2.552 4.737) 5.956 5.034 ( -1.252 -1.252 0.391) 1.814 5.089 ( -0.566 -0.566 -3.119) 3.220 5.227 ( -0.287 -0.287 2.271) 2.307 5.873 ( 0.550 0.550 2.965) 3.066 5.976 ( 2.735 2.735 -0.832) 3.957 6.390 ( -3.574 -3.574 -1.684) 5.328 6.429 ( 0.495 0.495 0.863) 1.112 6.444 ( 0.931 0.931 0.341) 1.360 6.451 ( 0.980 0.980 0.222) 1.404 6.713 ( -0.686 -0.686 0.176) 0.985 6.727 ( -0.197 -0.197 -0.421) 0.505 7.081 ( 3.035 3.035 1.532) 4.557 10.479 ( 0.115 0.115 1.413) 1.422 10.481 ( -0.303 -0.303 1.086) 1.167 10.534 ( 1.852 1.852 -0.699) 2.711 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 6.788 10.650 3.893) 13.215 1.428 ( 9.673 4.375 3.239) 11.100 1.924 ( -4.424 1.018 1.760) 4.869 2.054 ( 3.057 4.849 -2.925) 6.436 2.305 ( 6.776 -0.214 5.027) 8.440 2.407 ( 5.222 2.548 -1.022) 5.899 3.852 ( -6.920 -7.700 -1.416) 10.449 4.094 ( -0.802 -1.333 -7.490) 7.650 4.453 ( 1.464 4.234 6.273) 7.709 5.025 ( 0.331 -0.337 0.734) 0.873 5.081 ( -0.321 -0.456 -1.897) 1.977 5.214 ( -0.825 0.548 2.431) 2.625 5.860 ( -1.151 3.687 2.499) 4.600 6.056 ( 4.494 0.006 -0.348) 4.507 6.314 ( -3.856 -2.671 -1.132) 4.825 6.440 ( 0.547 0.309 0.926) 1.119 6.460 ( 0.742 1.362 0.180) 1.561 6.474 ( 1.094 0.694 0.279) 1.325 6.697 ( -0.813 -0.570 0.158) 1.005 6.720 ( -0.447 0.167 -0.310) 0.570 7.142 ( 2.732 2.065 1.114) 3.601 10.448 ( -1.515 1.631 1.450) 2.657 10.507 ( 1.297 -1.191 1.757) 2.487 10.571 ( 1.657 2.511 -0.579) 3.064 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 2.610 8.101 3.529) 9.214 1.600 ( 6.524 1.436 1.842) 6.930 1.823 ( -4.666 1.385 4.710) 6.773 2.056 ( -0.834 5.529 -7.792) 9.591 2.391 ( 1.584 -2.091 1.864) 3.218 2.549 ( 5.675 2.947 2.321) 6.803 3.735 ( -3.653 -8.678 -2.041) 9.634 4.082 ( -0.327 -1.516 -8.046) 8.194 4.473 ( 0.495 5.103 7.352) 8.964 5.038 ( 0.645 0.392 0.841) 1.130 5.074 ( -0.336 -0.664 -0.592) 0.951 5.200 ( -0.413 1.209 2.024) 2.394 5.841 ( -0.556 4.518 2.404) 5.148 6.142 ( 3.635 -0.636 -0.221) 3.697 6.239 ( -3.362 -2.080 -0.808) 4.035 6.448 ( 0.247 0.155 0.948) 0.992 6.472 ( 0.346 1.446 0.049) 1.488 6.490 ( 0.447 0.745 0.344) 0.935 6.684 ( -0.394 -0.508 0.125) 0.655 6.712 ( -0.239 0.387 -0.176) 0.488 7.182 ( 1.100 1.530 0.860) 2.072 10.425 ( -0.639 1.942 1.632) 2.616 10.527 ( 0.536 -1.032 2.026) 2.335 10.596 ( 0.658 2.901 -0.480) 3.014 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -2.621 -2.621 1.578) 4.029 1.500 ( 9.450 9.450 1.885) 13.496 1.953 ( 0.689 0.689 -7.384) 7.448 2.161 ( 2.279 2.279 3.088) 4.464 2.337 ( 4.777 4.777 3.605) 7.657 2.470 ( 4.343 4.343 1.069) 6.235 3.685 ( -8.271 -8.271 -0.937) 11.735 4.071 ( -0.968 -0.968 -9.804) 9.899 4.523 ( 2.641 2.641 7.918) 8.754 5.028 ( 0.663 0.663 1.224) 1.543 5.076 ( -0.218 -0.218 -0.506) 0.592 5.220 ( 0.134 0.134 2.287) 2.295 5.916 ( 1.488 1.488 2.181) 3.031 6.075 ( 2.063 2.063 -0.194) 2.924 6.256 ( -2.978 -2.978 -0.626) 4.257 6.447 ( 0.352 0.352 0.952) 1.074 6.486 ( 1.083 1.083 0.208) 1.546 6.491 ( 0.952 0.952 0.192) 1.359 6.683 ( -0.724 -0.724 0.194) 1.042 6.720 ( -0.138 -0.138 -0.431) 0.473 7.185 ( 1.981 1.981 0.913) 2.947 10.479 ( 0.212 0.212 1.887) 1.911 10.485 ( 0.184 0.184 1.984) 2.001 10.621 ( 2.189 2.189 -0.441) 3.127 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( -1.846 -8.967 1.958) 9.362 1.664 ( 5.318 9.184 0.279) 10.616 1.942 ( -1.305 4.904 -5.928) 7.804 2.160 ( -0.637 1.118 -1.755) 2.176 2.408 ( 1.399 6.432 3.239) 7.336 2.589 ( 5.057 1.214 2.917) 5.963 3.547 ( -4.362 -9.481 -1.058) 10.490 4.056 ( -0.400 -1.051 -10.867) 10.925 4.559 ( 0.881 3.294 9.191) 9.803 5.047 ( 0.975 0.502 1.358) 1.746 5.068 ( -0.604 -0.083 0.787) 0.996 5.221 ( 0.051 0.909 1.740) 1.964 5.928 ( 0.073 3.664 1.880) 4.118 6.130 ( 2.928 -0.339 0.001) 2.947 6.196 ( -2.866 -2.037 -0.255) 3.525 6.452 ( 0.158 0.212 0.957) 0.993 6.501 ( 0.394 1.342 0.088) 1.402 6.507 ( 0.504 0.881 0.266) 1.050 6.671 ( -0.369 -0.682 0.183) 0.796 6.717 ( -0.123 0.059 -0.406) 0.428 7.215 ( 0.822 1.505 0.748) 1.871 10.464 ( -0.478 1.783 2.077) 2.778 10.506 ( 0.630 -0.974 2.217) 2.502 10.653 ( 0.861 2.527 -0.340) 2.692 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -4.529 -4.529 1.863) 6.670 1.850 ( 7.605 7.605 0.047) 10.755 1.997 ( 0.628 0.628 -9.873) 9.913 2.099 ( -4.309 -4.309 -1.447) 6.264 2.574 ( 5.039 5.039 3.710) 8.034 2.611 ( 1.920 1.920 3.494) 4.425 3.383 ( -5.424 -5.424 -0.952) 7.729 4.041 ( -0.431 -0.431 -12.185) 12.200 4.604 ( 1.115 1.115 10.672) 10.788 5.058 ( 0.513 0.513 1.683) 1.833 5.065 ( -0.228 -0.228 1.553) 1.586 5.235 ( 0.377 0.377 1.332) 1.435 5.979 ( 1.256 1.256 1.497) 2.323 6.134 ( 0.758 0.758 0.228) 1.096 6.159 ( -1.588 -1.588 0.131) 2.249 6.456 ( 0.099 0.099 0.956) 0.966 6.521 ( 0.527 0.527 0.159) 0.762 6.522 ( 0.478 0.478 0.159) 0.695 6.660 ( -0.368 -0.368 0.186) 0.552 6.717 ( -0.048 -0.048 -0.455) 0.460 7.237 ( 0.634 0.634 0.630) 1.096 10.490 ( 0.223 0.223 2.346) 2.367 10.492 ( 0.096 0.096 2.355) 2.359 10.690 ( 0.992 0.992 -0.241) 1.424 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 6.994 6.994 6.994) 12.114 1.289 ( 6.994 6.994 6.994) 12.114 1.952 ( -4.327 -4.327 -4.327) 7.495 2.057 ( 11.544 11.544 11.544) 19.995 2.301 ( 1.206 1.206 1.206) 2.088 2.301 ( 1.206 1.206 1.206) 2.088 3.966 ( -4.592 -4.592 -4.592) 7.953 3.966 ( -4.592 -4.592 -4.592) 7.953 4.506 ( 4.228 4.228 4.228) 7.324 5.045 ( -0.184 -0.184 -0.184) 0.319 5.045 ( -0.184 -0.184 -0.184) 0.319 5.254 ( 0.493 0.493 0.493) 0.854 5.953 ( 1.656 1.656 1.656) 2.869 5.953 ( 1.656 1.656 1.656) 2.869 6.344 ( -2.796 -2.796 -2.796) 4.842 6.447 ( 0.806 0.806 0.806) 1.396 6.457 ( 0.783 0.783 0.783) 1.357 6.457 ( 0.783 0.783 0.783) 1.357 6.715 ( -0.388 -0.388 -0.388) 0.671 6.715 ( -0.388 -0.388 -0.388) 0.671 7.123 ( 2.449 2.449 2.449) 4.242 10.509 ( 0.658 0.658 0.658) 1.139 10.517 ( 1.056 1.056 1.056) 1.830 10.517 ( 1.056 1.056 1.056) 1.830 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 4.848 6.170 6.170) 9.982 1.478 ( 8.289 1.063 1.063) 8.424 1.860 ( -4.628 -4.931 -4.931) 8.369 2.157 ( -1.622 9.439 9.439) 13.447 2.356 ( 2.250 -0.439 -0.439) 2.334 2.415 ( 11.167 2.877 2.877) 11.885 3.798 ( -8.213 -4.443 -4.443) 10.341 3.942 ( -1.096 -6.553 -6.553) 9.332 4.579 ( 2.888 5.863 5.863) 8.780 5.043 ( 0.703 0.906 0.906) 1.461 5.061 ( 0.766 0.080 0.080) 0.774 5.251 ( -0.619 1.176 1.176) 1.774 5.926 ( -1.254 3.567 3.567) 5.199 6.049 ( 4.664 -0.129 -0.129) 4.667 6.282 ( -3.230 -1.981 -1.981) 4.275 6.462 ( 0.675 0.879 0.879) 1.415 6.467 ( 0.486 0.894 0.894) 1.355 6.482 ( 1.178 0.570 0.570) 1.427 6.698 ( -0.864 -0.192 -0.192) 0.905 6.713 ( -0.218 -0.366 -0.366) 0.561 7.172 ( 2.251 1.806 1.806) 3.404 10.487 ( -1.207 2.278 2.278) 3.441 10.550 ( 1.711 0.819 0.819) 2.066 10.560 ( 1.917 0.930 0.930) 2.325 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 2.872 4.884 4.884) 7.480 1.605 ( 3.634 -2.935 -2.935) 5.516 1.779 ( -2.729 -5.392 -5.392) 8.098 2.108 ( -1.895 10.491 10.491) 14.957 2.388 ( 0.825 -0.988 -0.988) 1.623 2.607 ( 5.859 2.756 2.756) 7.037 3.663 ( -4.165 -5.381 -5.381) 8.676 3.926 ( -0.448 -6.717 -6.717) 9.510 4.619 ( 1.051 6.840 6.840) 9.730 5.061 ( 0.654 1.254 1.254) 1.890 5.073 ( 0.343 0.548 0.548) 0.847 5.238 ( -0.495 1.511 1.511) 2.193 5.907 ( -0.524 3.817 3.817) 5.423 6.135 ( 3.622 -0.411 -0.411) 3.668 6.216 ( -3.112 -1.330 -1.330) 3.637 6.473 ( 0.298 0.836 0.836) 1.219 6.475 ( 0.216 0.834 0.834) 1.199 6.500 ( 0.504 0.658 0.658) 1.058 6.684 ( -0.416 -0.198 -0.198) 0.501 6.708 ( -0.137 -0.194 -0.194) 0.307 7.206 ( 0.915 1.393 1.393) 2.172 10.469 ( -0.507 2.546 2.546) 3.636 10.575 ( 0.696 1.100 1.100) 1.704 10.588 ( 0.759 1.209 1.209) 1.870 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -2.117 -2.117 2.250) 3.745 1.520 ( 5.779 5.779 -0.449) 8.185 1.787 ( -2.318 -2.318 -8.465) 9.077 2.272 ( -0.259 -0.259 7.861) 7.869 2.401 ( 5.065 5.065 2.537) 7.599 2.499 ( 6.564 6.564 1.715) 9.440 3.660 ( -8.272 -8.272 -1.439) 11.786 3.856 ( -2.434 -2.434 -11.151) 11.670 4.682 ( 4.175 4.175 7.459) 9.513 5.061 ( 1.094 1.094 1.959) 2.497 5.078 ( 1.083 1.083 0.702) 1.685 5.262 ( 0.014 0.014 1.633) 1.633 5.978 ( 1.020 1.020 3.767) 4.034 6.069 ( 2.421 2.421 -0.452) 3.453 6.237 ( -2.380 -2.380 -1.235) 3.586 6.472 ( 0.397 0.397 1.491) 1.593 6.493 ( 1.022 1.022 0.452) 1.514 6.497 ( 0.931 0.931 0.379) 1.369 6.688 ( -0.710 -0.710 0.191) 1.022 6.708 ( -0.152 -0.152 -0.785) 0.814 7.209 ( 1.679 1.679 1.425) 2.770 10.529 ( 0.642 0.642 2.893) 3.032 10.538 ( 0.518 0.518 3.035) 3.123 10.609 ( 2.367 2.367 -0.688) 3.417 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -1.584 -9.556 2.872) 10.103 1.623 ( 3.611 5.542 -4.743) 8.140 1.749 ( -1.550 0.608 -10.991) 11.116 2.249 ( -0.927 0.191 9.204) 9.252 2.453 ( 0.898 9.677 1.445) 9.825 2.650 ( 5.437 1.526 2.699) 6.259 3.516 ( -4.648 -8.614 -1.983) 9.987 3.825 ( -0.713 -3.308 -11.561) 12.046 4.741 ( 1.534 5.000 8.496) 9.977 5.084 ( 0.878 1.093 2.178) 2.590 5.093 ( 0.278 1.098 1.609) 1.968 5.258 ( -0.208 0.580 1.613) 1.727 5.981 ( -0.127 3.163 3.279) 4.558 6.129 ( 2.932 -0.036 -0.148) 2.936 6.188 ( -2.460 -1.438 -0.582) 2.908 6.478 ( 0.167 0.238 1.543) 1.570 6.504 ( 0.294 1.428 0.266) 1.482 6.515 ( 0.576 0.736 0.502) 1.061 6.675 ( -0.394 -0.610 0.152) 0.742 6.705 ( -0.077 -0.122 -0.722) 0.736 7.234 ( 0.686 1.291 1.131) 1.849 10.520 ( -0.365 2.276 3.188) 3.934 10.565 ( 0.815 -0.724 3.370) 3.542 10.644 ( 0.938 2.698 -0.527) 2.904 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -4.475 -4.475 2.802) 6.921 1.721 ( 3.383 3.383 -10.787) 11.800 1.759 ( -0.096 -0.096 -12.833) 12.833 2.215 ( -1.613 -1.613 11.103) 11.335 2.642 ( 5.075 5.075 2.727) 7.678 2.677 ( 2.177 2.177 2.771) 4.142 3.357 ( -5.516 -5.516 -1.462) 7.937 3.783 ( -0.983 -0.983 -12.964) 13.038 4.813 ( 1.908 1.908 9.679) 10.048 5.103 ( 0.661 0.661 2.607) 2.769 5.107 ( 0.265 0.265 2.436) 2.464 5.265 ( 0.112 0.112 1.307) 1.317 6.023 ( 0.932 0.932 2.841) 3.132 6.138 ( 0.905 0.905 0.131) 1.286 6.160 ( -1.220 -1.220 -0.018) 1.726 6.482 ( 0.104 0.104 1.579) 1.586 6.527 ( 0.512 0.512 0.365) 0.811 6.527 ( 0.471 0.471 0.357) 0.755 6.664 ( -0.375 -0.375 0.198) 0.566 6.703 ( -0.063 -0.063 -0.833) 0.838 7.254 ( 0.526 0.526 0.900) 1.167 10.553 ( 0.378 0.378 3.581) 3.621 10.554 ( 0.227 0.227 3.594) 3.608 10.684 ( 1.067 1.067 -0.378) 1.555 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( -0.704 -0.704 -0.704) 1.219 1.487 ( -0.704 -0.704 -0.704) 1.219 1.636 ( -5.688 -5.688 -5.688) 9.851 2.438 ( 3.741 3.741 3.741) 6.480 2.438 ( 3.741 3.741 3.741) 6.480 2.555 ( 5.201 5.201 5.201) 9.008 3.632 ( -5.928 -5.928 -5.928) 10.268 3.632 ( -5.928 -5.928 -5.928) 10.268 4.815 ( 5.474 5.474 5.474) 9.482 5.101 ( 1.637 1.637 1.637) 2.835 5.101 ( 1.637 1.637 1.637) 2.835 5.281 ( 0.264 0.264 0.264) 0.457 6.058 ( 1.670 1.670 1.670) 2.893 6.058 ( 1.670 1.670 1.670) 2.893 6.208 ( -1.606 -1.606 -1.606) 2.782 6.501 ( 0.877 0.877 0.877) 1.519 6.505 ( 0.743 0.743 0.743) 1.287 6.505 ( 0.743 0.743 0.743) 1.287 6.690 ( -0.419 -0.419 -0.419) 0.727 6.690 ( -0.419 -0.419 -0.419) 0.727 7.238 ( 1.273 1.273 1.273) 2.204 10.583 ( 1.621 1.621 1.621) 2.808 10.598 ( 1.483 1.483 1.483) 2.569 10.598 ( 1.483 1.483 1.483) 2.569 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -1.180 -3.750 -3.750) 5.433 1.472 ( -1.404 -3.661 -3.661) 5.364 1.581 ( -0.450 -5.456 -5.456) 7.730 2.453 ( 0.328 4.877 4.877) 6.905 2.494 ( 0.752 7.596 7.596) 10.768 2.693 ( 5.347 1.507 1.507) 5.756 3.457 ( -5.515 -4.640 -4.640) 8.571 3.613 ( -0.506 -8.236 -8.236) 11.658 4.894 ( 2.066 6.376 6.376) 9.251 5.127 ( 0.846 1.859 1.859) 2.762 5.128 ( 0.743 1.821 1.821) 2.680 5.279 ( -0.246 0.359 0.359) 0.564 6.049 ( -0.267 3.008 3.008) 4.262 6.126 ( 2.700 0.038 0.038) 2.700 6.173 ( -1.788 -0.783 -0.783) 2.103 6.510 ( 0.231 0.957 0.957) 1.372 6.511 ( 0.170 0.903 0.903) 1.289 6.526 ( 0.656 0.558 0.558) 1.027 6.675 ( -0.459 -0.222 -0.222) 0.557 6.690 ( -0.003 -0.609 -0.609) 0.862 7.257 ( 0.506 0.968 0.968) 1.460 10.583 ( -0.237 2.807 2.807) 3.977 10.627 ( 0.991 1.335 1.335) 2.133 10.638 ( 1.051 1.133 1.133) 1.916 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -4.430 -4.430 2.421) 6.716 1.494 ( 0.171 0.171 -10.485) 10.488 1.508 ( -1.198 -1.198 -11.135) 11.263 2.471 ( 0.120 0.120 13.151) 13.152 2.682 ( 5.242 5.242 1.305) 7.528 2.720 ( 2.195 2.195 1.456) 3.429 3.328 ( -5.634 -5.634 -1.291) 8.072 3.525 ( -1.477 -1.477 -12.370) 12.545 4.988 ( 2.595 2.595 7.479) 8.331 5.155 ( 0.810 0.810 2.324) 2.591 5.156 ( 0.710 0.710 2.208) 2.425 5.277 ( -0.246 -0.246 -0.195) 0.399 6.086 ( 0.621 0.621 3.102) 3.224 6.138 ( 1.055 1.055 -0.101) 1.495 6.158 ( -0.785 -0.785 -0.251) 1.138 6.516 ( 0.138 0.138 1.627) 1.639 6.535 ( 0.496 0.496 0.435) 0.825 6.535 ( 0.479 0.479 0.417) 0.796 6.667 ( -0.390 -0.390 0.080) 0.558 6.684 ( -0.092 -0.092 -0.990) 0.998 7.271 ( 0.373 0.373 0.707) 0.882 10.624 ( 0.549 0.549 3.136) 3.230 10.625 ( 0.374 0.374 3.146) 3.190 10.676 ( 1.153 1.153 -0.341) 1.666 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 9.55e-07 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.483 -2.483 -2.483) 4.301 1.336 ( -2.483 -2.483 -2.483) 4.301 1.343 ( -3.069 -3.069 -3.069) 5.316 2.698 ( 3.701 3.701 3.701) 6.411 2.698 ( 3.701 3.701 3.701) 6.411 2.742 ( 1.345 1.345 1.345) 2.330 3.309 ( -3.983 -3.983 -3.983) 6.899 3.309 ( -3.983 -3.983 -3.983) 6.899 5.107 ( 3.779 3.779 3.779) 6.545 5.189 ( 0.907 0.907 0.907) 1.571 5.189 ( 0.907 0.907 0.907) 1.571 5.259 ( -1.271 -1.271 -1.271) 2.201 6.136 ( 0.732 0.732 0.732) 1.268 6.136 ( 0.732 0.732 0.732) 1.268 6.152 ( -0.333 -0.333 -0.333) 0.578 6.542 ( 0.395 0.395 0.395) 0.684 6.542 ( 0.395 0.395 0.395) 0.684 6.542 ( 0.387 0.387 0.387) 0.670 6.667 ( -0.270 -0.270 -0.270) 0.468 6.667 ( -0.270 -0.270 -0.270) 0.468 7.280 ( 0.253 0.253 0.253) 0.438 10.669 ( 0.887 0.887 0.887) 1.537 10.672 ( 0.724 0.724 0.724) 1.255 10.672 ( 0.724 0.724 0.724) 1.255 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17496 10.0 912.886 912.886 912.886 -0.000 -0.000 0.000 3/17496 20.0 338.337 338.337 338.337 -0.000 -0.000 0.000 3/17496 30.0 203.516 203.516 203.516 0.000 0.000 0.000 3/17496 40.0 136.811 136.811 136.811 0.000 0.000 0.000 3/17496 50.0 94.838 94.838 94.838 0.000 0.000 0.000 3/17496 60.0 68.815 68.815 68.815 0.000 0.000 0.000 3/17496 70.0 52.581 52.581 52.581 0.000 0.000 0.000 3/17496 80.0 42.040 42.040 42.040 0.000 0.000 0.000 3/17496 90.0 34.849 34.849 34.849 0.000 0.000 0.000 3/17496 100.0 29.713 29.713 29.713 0.000 0.000 0.000 3/17496 110.0 25.894 25.894 25.894 0.000 0.000 0.000 3/17496 120.0 22.957 22.957 22.957 0.000 0.000 0.000 3/17496 130.0 20.633 20.633 20.633 0.000 0.000 0.000 3/17496 140.0 18.751 18.751 18.751 0.000 0.000 0.000 3/17496 150.0 17.197 17.197 17.197 0.000 0.000 0.000 3/17496 160.0 15.890 15.890 15.890 0.000 0.000 0.000 3/17496 170.0 14.777 14.777 14.777 0.000 0.000 0.000 3/17496 180.0 13.816 13.816 13.816 0.000 0.000 0.000 3/17496 190.0 12.978 12.978 12.978 0.000 0.000 0.000 3/17496 200.0 12.241 12.241 12.241 0.000 0.000 0.000 3/17496 210.0 11.587 11.587 11.587 0.000 0.000 0.000 3/17496 220.0 11.001 11.001 11.001 0.000 0.000 0.000 3/17496 230.0 10.475 10.475 10.475 0.000 0.000 0.000 3/17496 240.0 9.999 9.999 9.999 0.000 0.000 0.000 3/17496 250.0 9.566 9.566 9.566 0.000 0.000 0.000 3/17496 260.0 9.170 9.170 9.170 0.000 0.000 0.000 3/17496 270.0 8.807 8.807 8.807 0.000 0.000 0.000 3/17496 280.0 8.473 8.473 8.473 0.000 0.000 0.000 3/17496 290.0 8.164 8.164 8.164 0.000 0.000 0.000 3/17496 300.0 7.877 7.877 7.877 0.000 0.000 0.000 3/17496 310.0 7.611 7.611 7.611 0.000 0.000 0.000 3/17496 320.0 7.362 7.362 7.362 0.000 0.000 0.000 3/17496 330.0 7.130 7.130 7.130 0.000 0.000 0.000 3/17496 340.0 6.912 6.912 6.912 0.000 0.000 0.000 3/17496 350.0 6.707 6.707 6.707 0.000 0.000 0.000 3/17496 360.0 6.515 6.515 6.515 0.000 0.000 0.000 3/17496 370.0 6.334 6.334 6.334 0.000 0.000 0.000 3/17496 380.0 6.162 6.162 6.162 0.000 0.000 0.000 3/17496 390.0 6.000 6.000 6.000 0.000 0.000 0.000 3/17496 400.0 5.847 5.847 5.847 0.000 0.000 0.000 3/17496 410.0 5.701 5.701 5.701 0.000 0.000 0.000 3/17496 420.0 5.562 5.562 5.562 0.000 0.000 0.000 3/17496 430.0 5.430 5.430 5.430 0.000 0.000 0.000 3/17496 440.0 5.305 5.305 5.305 0.000 0.000 0.000 3/17496 450.0 5.185 5.185 5.185 0.000 0.000 0.000 3/17496 460.0 5.070 5.070 5.070 0.000 0.000 0.000 3/17496 470.0 4.961 4.961 4.961 0.000 0.000 0.000 3/17496 480.0 4.856 4.856 4.856 0.000 0.000 0.000 3/17496 490.0 4.756 4.756 4.756 0.000 0.000 0.000 3/17496 500.0 4.660 4.660 4.660 0.000 0.000 0.000 3/17496 510.0 4.567 4.567 4.567 0.000 0.000 0.000 3/17496 520.0 4.479 4.479 4.479 0.000 0.000 0.000 3/17496 530.0 4.393 4.393 4.393 0.000 0.000 0.000 3/17496 540.0 4.311 4.311 4.311 0.000 0.000 0.000 3/17496 550.0 4.232 4.232 4.232 0.000 0.000 0.000 3/17496 560.0 4.156 4.156 4.156 0.000 0.000 0.000 3/17496 570.0 4.083 4.083 4.083 0.000 0.000 0.000 3/17496 580.0 4.012 4.012 4.012 0.000 0.000 0.000 3/17496 590.0 3.944 3.944 3.944 0.000 0.000 0.000 3/17496 600.0 3.877 3.877 3.877 0.000 0.000 0.000 3/17496 610.0 3.814 3.814 3.814 0.000 0.000 0.000 3/17496 620.0 3.752 3.752 3.752 0.000 0.000 0.000 3/17496 630.0 3.692 3.692 3.692 0.000 0.000 0.000 3/17496 640.0 3.634 3.634 3.634 0.000 0.000 0.000 3/17496 650.0 3.578 3.578 3.578 0.000 0.000 0.000 3/17496 660.0 3.524 3.524 3.524 0.000 0.000 0.000 3/17496 670.0 3.471 3.471 3.471 0.000 0.000 0.000 3/17496 680.0 3.420 3.420 3.420 0.000 0.000 0.000 3/17496 690.0 3.370 3.370 3.370 0.000 0.000 0.000 3/17496 700.0 3.322 3.322 3.322 0.000 0.000 0.000 3/17496 710.0 3.275 3.275 3.275 0.000 0.000 0.000 3/17496 720.0 3.230 3.230 3.230 0.000 0.000 0.000 3/17496 730.0 3.185 3.185 3.185 0.000 0.000 0.000 3/17496 740.0 3.142 3.142 3.142 0.000 0.000 0.000 3/17496 750.0 3.100 3.100 3.100 0.000 0.000 0.000 3/17496 760.0 3.059 3.059 3.059 0.000 0.000 0.000 3/17496 770.0 3.020 3.020 3.020 0.000 0.000 0.000 3/17496 780.0 2.981 2.981 2.981 0.000 0.000 0.000 3/17496 790.0 2.943 2.943 2.943 0.000 0.000 0.000 3/17496 800.0 2.906 2.906 2.906 0.000 0.000 0.000 3/17496 810.0 2.871 2.871 2.871 0.000 0.000 0.000 3/17496 820.0 2.836 2.836 2.836 0.000 0.000 0.000 3/17496 830.0 2.802 2.802 2.802 0.000 0.000 0.000 3/17496 840.0 2.768 2.768 2.768 0.000 0.000 0.000 3/17496 850.0 2.736 2.736 2.736 0.000 0.000 0.000 3/17496 860.0 2.704 2.704 2.704 0.000 0.000 0.000 3/17496 870.0 2.673 2.673 2.673 0.000 0.000 0.000 3/17496 880.0 2.643 2.643 2.643 0.000 0.000 0.000 3/17496 890.0 2.613 2.613 2.613 0.000 0.000 0.000 3/17496 900.0 2.584 2.584 2.584 0.000 0.000 0.000 3/17496 910.0 2.556 2.556 2.556 0.000 0.000 0.000 3/17496 920.0 2.528 2.528 2.528 0.000 0.000 0.000 3/17496 930.0 2.501 2.501 2.501 0.000 0.000 0.000 3/17496 940.0 2.474 2.474 2.474 0.000 0.000 0.000 3/17496 950.0 2.448 2.448 2.448 0.000 0.000 0.000 3/17496 960.0 2.423 2.423 2.423 0.000 0.000 0.000 3/17496 970.0 2.398 2.398 2.398 0.000 0.000 0.000 3/17496 980.0 2.373 2.373 2.373 0.000 0.000 0.000 3/17496 990.0 2.349 2.349 2.349 0.000 0.000 0.000 3/17496 1000.0 2.326 2.326 2.326 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:59:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|